(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide

C44H43F4N7O7S — CID 153365235

IUPAC(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(CS(=O)(=O)c1ccc(NCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C44H43F4N7O7S/c1-43(60,42(59)51-31-12-11-29(26-49)36(25-31)44(46,47)48)27-63(61,62)32-15-13-30(14-16-32)50-18-6-2-3-9-39(56)54-19-21-55(22-20-54)41(58)35-23-28(10-17-37(35)45)24-38-33-7-4-5-8-34(33)40(57)53-52-38/h4-5,7-8,10-17,23,25,50,60H,2-3,6,9,18-22,24,27H2,1H3,(H,51,59)(H,53,57)/t43-/m0/s1
InChIKeyZSKAKHKPCCYMJP-QLKFWGTOSA-N
MW889.93 g/mol
LogP5.66
Rot. Bonds15

About (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide (PubChem CID 153365235) has the molecular formula C44H43F4N7O7S and a molecular weight of 889.93 g/mol. Its IUPAC name is (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
PubChem CID153365235
Molecular FormulaC44H43F4N7O7S
Molecular Weight889.93 g/mol
Exact Mass889.29
IUPAC Name(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(CS(=O)(=O)c1ccc(NCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C44H43F4N7O7S/c1-43(60,42(59)51-31-12-11-29(26-49)36(25-31)44(46,47)48)27-63(61,62)32-15-13-30(14-16-32)50-18-6-2-3-9-39(56)54-19-21-55(22-20-54)41(58)35-23-28(10-17-37(35)45)24-38-33-7-4-5-8-34(33)40(57)53-52-38/h4-5,7-8,10-17,23,25,50,60H,2-3,6,9,18-22,24,27H2,1H3,(H,51,59)(H,53,57)/t43-/m0/s1
InChIKeyZSKAKHKPCCYMJP-QLKFWGTOSA-N
XLogP5.66
TPSA205.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.93
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide with MolForge

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
CID 153291456
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]triazol-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
CID 153291554
N-(2-acetamidoethyl)-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanamide
CID 129147553
tert-butyl N-[7-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]heptyl]carbamate
CID 176578546
6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]hexyl 3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5,5-trifluoropentanoate
CID 153291627
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
CID 176580894
CID 176580894
4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 149289147
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
tert-butyl N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 155516995
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide (CID 153365235) is (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide is C[C@](O)(CS(=O)(=O)c1ccc(NCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?
The InChIKey is ZSKAKHKPCCYMJP-QLKFWGTOSA-N. The full InChI is InChI=1S/C44H43F4N7O7S/c1-43(60,42(59)51-31-12-11-29(26-49)36(25-31)44(46,47)48)27-63(61,62)32-15-13-30(14-16-32)50-18-6-2-3-9-39(56)54-19-21-55(22-20-54)41(58)35-23-28(10-17-37(35)45)24-38-33-7-4-5-8-34(33)40(57)53-52-38/h4-5,7-8,10-17,23,25,50,60H,2-3,6,9,18-22,24,27H2,1H3,(H,51,59)(H,53,57)/t43-/m0/s1.
What are the key properties of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide has a molecular weight of 889.93 g/mol, XLogP of 5.66, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 153365235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).